Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates.

摘要: Nucleation and crystal growth are important in material synthesis, climate modeling, biomineralization, pharmaceutical formulation. Despite tremendous efforts, the mechanisms kinetics of nucleation remain elusive to both theory experiment. Here we investigate sodium chloride (NaCl) from supersaturated brines using seeded atomistic simulations, polymorph-specific order parameters, elements classical theory. We find that NaCl nucleates via common rock salt structure. Ion desolvation-not diffusion-is identified as limiting resistance attachment. Two different analyses give approximately consistent attachment kinetics: diffusion along nucleus size coordinate reaction-diffusion analysis approach-to-coexistence simulation data Aragones et al. ( J. Chem. Phys. 2012, 136, 244508 ). Our simulations were performed at realistic supersaturations enable first direct comparison experimental rates for this system. The computed measured converge a upper limit extremely high supersaturation. However, our rate predictions between 15 30 orders magnitude too fast. comment on possible origins large discrepancy.